Dear John,

I don't know if somebody already answered but I have some general input:
What I found really difficult to converge are magnetic systems with SOC (i.e., full-relativistic calculations with unpaired spins). A typical example I was interested in (even if I cannot provide an input atm) are 2D transition-metal dichalcogenides with adsorbed single-molecule magnets such as metal-phthalocyanines or porphyrins. I guess the problem is also due to the size of the systems but you could also try a heavy atom on top of a chalcogen defect which reduces the system size.

Other system could be systems with 2 different stable charge states if you use DFT+U but there I don't have an example.

Regards

Thomas

On 8/12/19 8:35 PM, John McFarland wrote:

Dear all,


I'm trying to find systems that are difficult to converge with SCF.  This includes systems where the energy will fluctuate with SCF iterations, or systems that converge to a local minimum or excited state.  Any info on where I could find or produce such systems, or even actual input files, would be most welcome.


Best regards,


John McFarland


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Dr. rer. nat. Thomas Brumme
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Leipzig University
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